CID 139243760

C8H5NO — CID 139243760

IUPAC—
SMILES[N]=C1[C]C=C(CC=O)C=[C]1
InChIInChI=1S/C8H5NO/c9-8-3-1-7(2-4-8)5-6-10/h1-2,6H,5H2
InChIKeyXTDLXCIZTFTUBQ-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.20
Rot. Bonds2

About CID 139243760

CID 139243760 (PubChem CID 139243760) has the molecular formula C8H5NO and a molecular weight of 131.13 g/mol.

Molecular Properties

Compound NameCID 139243760
PubChem CID139243760
Molecular FormulaC8H5NO
Molecular Weight131.13 g/mol
Exact Mass131.04
IUPAC Name—
SMILES[N]=C1[C]C=C(CC=O)C=[C]1
InChIInChI=1S/C8H5NO/c9-8-3-1-7(2-4-8)5-6-10/h1-2,6H,5H2
InChIKeyXTDLXCIZTFTUBQ-UHFFFAOYSA-N
XLogP0.20
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139243760?
The IUPAC name of CID 139243760 (CID 139243760) is not available.
What is the SMILES notation for CID 139243760?
The canonical SMILES for CID 139243760 is [N]=C1[C]C=C(CC=O)C=[C]1.
What is the InChIKey of CID 139243760?
The InChIKey is XTDLXCIZTFTUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO/c9-8-3-1-7(2-4-8)5-6-10/h1-2,6H,5H2.
What are the key properties of CID 139243760?
CID 139243760 has a molecular weight of 131.13 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139243760 is sourced from PubChem (CID 139243760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).